Molecule card · MolClass #49858
24812647
24812647: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24812647Mitochondrial Fusion · compound_name
- MolClass ID
- 49858
- InChIKey
- JWIBXKAKAHEKEY-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CCN(C(C)c1cccs1)C(Nc2cccc(F)c2)=S
- Standard InChI
- InChI=1S/C18H23FN2S2/c1-13(2)9-10-21(14(3)17-8-5-11-23-17)18(22)20-16-7-4-6-15(19)12-16/h4-8,11-14H,9-10H2,1-3H3,(H,20,22)
- Stored Murcko scaffold
- [N]([CH]Nc1ccccc1)Cc2sccc2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.52 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.571
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 24812647